2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid

C9H10N4O3S — CID 43466799

IUPAC2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
SMILESCC(NCc1cc(=O)n2ncsc2n1)C(=O)O
InChIInChI=1S/C9H10N4O3S/c1-5(8(15)16)10-3-6-2-7(14)13-9(12-6)17-4-11-13/h2,4-5,10H,3H2,1H3,(H,15,16)
InChIKeyMOCSNWKVHHDRGD-UHFFFAOYSA-N
MW254.27 g/mol
LogP-0.29
Rot. Bonds4

About 2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid

2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid (PubChem CID 43466799) has the molecular formula C9H10N4O3S and a molecular weight of 254.27 g/mol. Its IUPAC name is 2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
PubChem CID43466799
Molecular FormulaC9H10N4O3S
Molecular Weight254.27 g/mol
Exact Mass254.05
IUPAC Name2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
SMILESCC(NCc1cc(=O)n2ncsc2n1)C(=O)O
InChIInChI=1S/C9H10N4O3S/c1-5(8(15)16)10-3-6-2-7(14)13-9(12-6)17-4-11-13/h2,4-5,10H,3H2,1H3,(H,15,16)
InChIKeyMOCSNWKVHHDRGD-UHFFFAOYSA-N
XLogP-0.29
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid?
The IUPAC name of 2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid (CID 43466799) is 2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid?
The canonical SMILES for 2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid is CC(NCc1cc(=O)n2ncsc2n1)C(=O)O.
What is the InChIKey of 2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid?
The InChIKey is MOCSNWKVHHDRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3S/c1-5(8(15)16)10-3-6-2-7(14)13-9(12-6)17-4-11-13/h2,4-5,10H,3H2,1H3,(H,15,16).
What are the key properties of 2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid?
2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid has a molecular weight of 254.27 g/mol, XLogP of -0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid is sourced from PubChem (CID 43466799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).